6-ethyl-N4-[1-(furan-2-carbonyl)piperidin-4-yl]-N2,N2-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 648891
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: n1c(nc(cc1NC1CCN(C(=O)c2occc2)CC1)CC)N(C)C
• Canonical SMILES: CCc1cc(NC2CCN(CC2)C(=O)c2ccco2)nc(n1)N(C)C
• InChI: InChI=1S/C18H25N5O2/c1-4-13-12-16(21-18(20-13)22(2)3)19-14-7-9-23(10-8-14)17(24)15-6-5-11-25-15/h5-6,11-12,14H,4,7-10H2,1-3H3,(H,19,20,21)
• InChIKey: BKDQGIMKVVUEFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N4-[1-(furan-2-carbonyl)piperidin-4-yl]-N2,N2-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: 6-ethyl-N4-[1-(furan-2-carbonyl)piperidin-4-yl]-N2,N2-dimethylpyrimidine-2,4-diamine
• Synonyms: 6-ethyl-N~4~-[1-(2-furoyl)piperidin-4-yl]-N~2~,N~2~-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.17386182
• LogD (pH = 7.4): 1.4747603
• Log P: 1.9038285
• Molar Refractivity: 99.6063 cm^3
• Polarizability: 35.907413 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -3.49
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 5